11031065
  -OEChem-04192408593D

 27 29  0     1  0  0  0  0  0999 V2000
    4.7882    0.1016    0.5829 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401    0.2628   -0.7460 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -1.1625    0.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    0.9064   -0.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0581   -0.7710    0.2865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9793   -0.2917   -0.8457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7468   -1.4405   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    1.2742    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096    0.1132    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843   -0.1385   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    1.1028   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447   -1.2304   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546    1.2129   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267    0.0607    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    1.7644   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954   -1.4623    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -0.4965   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -2.2453   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -1.8691    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    2.2139    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314    1.3791    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569   -0.4029    2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7512    0.4833    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059   -0.1673   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    1.9955   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366   -2.2346   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510    2.1766   -0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11031065

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 -0.14
11 -0.15
12 0.16
13 -0.15
14 0.49
2 -0.9
24 0.36
25 0.15
26 0.15
27 0.15
3 -0.62
4 0.27
5 0.27
6 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 2 donor
1 3 acceptor
6 3 10 11 12 13 14 rings
7 2 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00A8521900000001

> <PUBCHEM_MMFF94_ENERGY>
37.4927

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18409724071785923342
11471102 22 18187091654294924048
12251169 10 18410579495599779654
12382932 28 18412262805142122912
124424 183 17531236249523389652
12500047 106 15936678303271143231
12696612 119 18335994133009408236
12932764 1 18261399952734730510
13024252 1 15140959556875673149
13296908 3 17748829596407529518
13693222 15 18041001777473787699
13764800 53 16343161142374326739
14144814 61 18412826867471039758
14943859 89 15554455084723680623
15309172 13 18410014342449779630
15653759 3 17458062659767980700
15775835 57 17632582617169592393
16945 1 18411709776410194213
17802600 8 18272926146050856176
17844478 74 17822016397361132149
18186145 218 18202288022046457460
18522853 276 18343581854194371688
200 152 18271794757592372063
20201158 50 18113335297359154771
20279233 1 17603866684766496531
20281407 28 17022904523564357666
20361792 2 14490477520921029951
20528008 55 18409724080154331415
20645464 45 18341618105026212895
20645476 183 8214144027845687361
22445834 79 18408886217654867290
22485316 2 15357691990170715592
2306618 200 18410852144825327209
23402539 116 17346587600013307069
23557571 272 14908179772188862497
26918003 58 18187367662073822123
2748010 2 18048597019246752806
305870 269 16988291854276962519
3248919 1 18060423512180533959
369184 2 18335704949025090111
465052 167 11892493126184701913
568465 68 17604167972559102640
57812782 119 17967812760222231921
81228 2 16371842937871393573

> <PUBCHEM_SHAPE_MULTIPOLES>
280.02
6.91
1.38
1.03
5.31
0.06
-0.2
-0.14
-1.71
-0.11
0
-0.59
-0.14
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.972

> <PUBCHEM_SHAPE_VOLUME>
158.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$